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Chemistry

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Also known as: 35337-98-5, Nsc108378, (13r,14r)-14,19-dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione 4-oxide, Monocrotaline, n-oxide, Chembl1992623, Dtxsid70956767

Molecular Formula

C₁₆H₂₃NO₇

Molecular Weight

341.36 g/mol

InChI Key

LHVAZUAALQTANZ-UHFFFAOYSA-N

1 2D Structure

Monocrotaline N-Oxide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,6-dihydroxy-4,5,6-trimethyl-13-oxido-2,8-dioxa-13-azoniatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

2.1.2 InChI

InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3

2.1.3 InChI Key

LHVAZUAALQTANZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 35337-98-5

2. Nsc108378

3. (13r,14r)-14,19-dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione 4-oxide

4. Monocrotaline, N-oxide

5. Chembl1992623

6. Dtxsid70956767

7. Monocrotaline N-oxide , Hplc Grade

8. Mfcd01747824

9. Nsc-108378

10. Nci60_000196

11. 4,5-dihydroxy-3,4,5-trimethyl-11-oxo-4,5,10,11,12,13,13a,13b-octahydro-2h,8h-11lambda~5~-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3h)-dione

12. 4,5-dihydroxy-3,4,5-trimethyl-2,6-dioxo-3,4,5,6,8,8a1,10,12,13,13a-decahydro-2h,11h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine 11-oxide

13. 5,6-dihydroxy-4,5,6-trimethyl-13-oxido-2,8-dioxa-13-azoniatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₃NO₇
Molecular Weight	341.36 g/mol
XLogP3	-1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	341.14745207 g/mol
Monoisotopic Mass	341.14745207 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	620
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1